ethyl 1-cyclopropyl-5,6,7,8-tetrafluoro-4-oxoquinoline-2-carboxylate

C15H11F4NO3 — CID 59002982

IUPACethyl 1-cyclopropyl-5,6,7,8-tetrafluoro-4-oxoquinoline-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2c(F)c(F)c(F)c(F)c2n1C1CC1
InChIInChI=1S/C15H11F4NO3/c1-2-23-15(22)7-5-8(21)9-10(16)11(17)12(18)13(19)14(9)20(7)6-3-4-6/h5-6H,2-4H2,1H3
InChIKeyIKELCYQVBBURLT-UHFFFAOYSA-N
MW329.25 g/mol
LogP3.07
Rot. Bonds3

About ethyl 1-cyclopropyl-5,6,7,8-tetrafluoro-4-oxoquinoline-2-carboxylate

ethyl 1-cyclopropyl-5,6,7,8-tetrafluoro-4-oxoquinoline-2-carboxylate (PubChem CID 59002982) has the molecular formula C15H11F4NO3 and a molecular weight of 329.25 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-5,6,7,8-tetrafluoro-4-oxoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclopropyl-5,6,7,8-tetrafluoro-4-oxoquinoline-2-carboxylate
PubChem CID59002982
Molecular FormulaC15H11F4NO3
Molecular Weight329.25 g/mol
Exact Mass329.07
IUPAC Nameethyl 1-cyclopropyl-5,6,7,8-tetrafluoro-4-oxoquinoline-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2c(F)c(F)c(F)c(F)c2n1C1CC1
InChIInChI=1S/C15H11F4NO3/c1-2-23-15(22)7-5-8(21)9-10(16)11(17)12(18)13(19)14(9)20(7)6-3-4-6/h5-6H,2-4H2,1H3
InChIKeyIKELCYQVBBURLT-UHFFFAOYSA-N
XLogP3.07
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.25
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-5,6,7,8-tetrafluoro-4-oxoquinoline-2-carboxylate?
The IUPAC name of ethyl 1-cyclopropyl-5,6,7,8-tetrafluoro-4-oxoquinoline-2-carboxylate (CID 59002982) is ethyl 1-cyclopropyl-5,6,7,8-tetrafluoro-4-oxoquinoline-2-carboxylate.
What is the SMILES notation for ethyl 1-cyclopropyl-5,6,7,8-tetrafluoro-4-oxoquinoline-2-carboxylate?
The canonical SMILES for ethyl 1-cyclopropyl-5,6,7,8-tetrafluoro-4-oxoquinoline-2-carboxylate is CCOC(=O)c1cc(=O)c2c(F)c(F)c(F)c(F)c2n1C1CC1.
What is the InChIKey of ethyl 1-cyclopropyl-5,6,7,8-tetrafluoro-4-oxoquinoline-2-carboxylate?
The InChIKey is IKELCYQVBBURLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F4NO3/c1-2-23-15(22)7-5-8(21)9-10(16)11(17)12(18)13(19)14(9)20(7)6-3-4-6/h5-6H,2-4H2,1H3.
What are the key properties of ethyl 1-cyclopropyl-5,6,7,8-tetrafluoro-4-oxoquinoline-2-carboxylate?
ethyl 1-cyclopropyl-5,6,7,8-tetrafluoro-4-oxoquinoline-2-carboxylate has a molecular weight of 329.25 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclopropyl-5,6,7,8-tetrafluoro-4-oxoquinoline-2-carboxylate is sourced from PubChem (CID 59002982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).